3-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 486777
• 分子式: C14H18N4O5
• 平均质量: 322.31652
• 单一同位素质量: 322.1277197
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(OC(=O)N(C2)C)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H18N4O5/c1-16-7-14(23-13(16)22)3-4-18(8-14)10(19)5-9-6-15-12(21)17(2)11(9)20/h6H,3-5,7-8H2,1-2H3,(H,15,21)
• InChIKey: OQPRCFXJLHVNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.5580225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9060562
• LogD (pH = 7.4): -1.9063507
• Log P: -1.9060524
• 摩尔折射率: 77.5062 cm^3
• 极化性: 29.830288 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.3
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 2